Try beta.chemspider
- 2 of 3 defined stereocentres
(6'R,7'R)-2',2',4',6'-Tetramethyl-2',3',6',7'-tetrahydrospiro[cyclopropane-1,5'-indene]-3',6',7'-triol
OC1C=2\C(=C/C1(C)C)[C@@H](O)[C@](O)(C3(C=2C)CC3)C
InChI=1S/C15H22O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,11-12,16-18H,5-6H2,1-4H3/t11-,12?,14+/m1/s1
MBTBAQPUVNSQEB-SOGVLRHJSA-N
CSID:8507811, http://www.chemspider.com/Chemical-Structure.8507811.html (accessed 21:57, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.10 (Adapted Stein & Brown method) Melting Pt (deg C): 146.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-008 (Modified Grain method) Subcooled liquid VP: 2.3E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 502.3 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18080 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.787E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -6.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3940 Biowin2 (Non-Linear Model) : 0.0299 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3295 (weeks-months) Biowin4 (Primary Survey Model) : 3.2851 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5647 Biowin6 (MITI Non-Linear Model): 0.2358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4540 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.07E-005 Pa (2.3E-007 mm Hg) Log Koa (Koawin est ): 8.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0978 Octanol/air (Koa) model: 3.24E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.779 Mackay model : 0.887 Octanol/air (Koa) model: 0.00259 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.6110 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.247 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.89 Log Koc: 1.919 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.807 (BCF = 6.408) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.69E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.482E+004 hours (2284 days) Half-Life from Model Lake : 5.981E+005 hours (2.492E+004 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00642 0.107 1000 Water 31.3 900 1000 Soil 68.5 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 810 hr
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